The atomic HF calculation of Ar
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Input file
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System.CurrentDirectory ./
System.Name Ar
<<< Calculation type >>>
eq.type sch
calc.type FEMHF
xc.type HF
<<< Atom >>>
AtomSpecies 18
max.ocupied.N 3
total.electron 18.0000
valence.electron 8.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 1697
<<< SCF >>>
scf.maxIter 40
scf.Mixing.Type Pulay
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.80000
scf.criterion 1.000e-30
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Eigenvalues (Hartree) in the all electron calculation
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n= 1 l= 0 -118.610350556326063
n= 2 l= 0 -12.322153309156654
n= 2 l= 1 -9.571465560549270
n= 3 l= 0 -1.277353024615558
n= 3 l= 1 -0.591017409350503
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Energies (Hartree) in the all electron calculation
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Etot = -526.817512802496315
Etot = Ekin + EHart + Exc + Eec
Ekin = 526.817512801815597
EHart = 231.607843190184991
Eec = -1255.057926807213004
Exc = -30.184941987283899
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -30.184941987283899
Ecorr = 0.000000000000000
Ekin_x = 0.000000000000000
Ekin_c = 0.000000000000000
Eeigen = -325.394611599595189
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000680718
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000001292